N-{2-[5-(1-ethyl-1H-imidazol-2-yl)-4-phenyl-1H-imidazol-1-yl]ethyl}-4-fluorobenzamide

• ChemBase编号: 508670
• 分子式: C23H22FN5O
• 平均质量: 403.4520832
• 单一同位素质量: 403.18083857
• SMILES: c1(c2n(ccn2)CC)c(ncn1CCNC(=O)c1ccc(cc1)F)c1ccccc1
• Canonical SMILES: CCn1ccnc1c1n(CCNC(=O)c2ccc(cc2)F)cnc1c1ccccc1
• InChI: InChI=1S/C23H22FN5O/c1-2-28-14-12-25-22(28)21-20(17-6-4-3-5-7-17)27-16-29(21)15-13-26-23(30)18-8-10-19(24)11-9-18/h3-12,14,16H,2,13,15H2,1H3,(H,26,30)
• InChIKey: GMOHXJOXWBKWRV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[5-(1-ethyl-1H-imidazol-2-yl)-4-phenyl-1H-imidazol-1-yl]ethyl}-4-fluorobenzamide
• IUPAC传统名: N-{2-[5-(1-ethylimidazol-2-yl)-4-phenylimidazol-1-yl]ethyl}-4-fluorobenzamide
• 别名: N-[2-(1-ethyl-5'-phenyl-1H,3'H-2,4'-biimidazol-3'-yl)ethyl]-4-fluorobenzamide

理论计算性质

JChem

• Acid pKa: 14.745457
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.23024
• LogD (pH = 7.4): 3.5312371
• Log P: 3.5370522
• 摩尔折射率: 124.5334 cm^3
• 极化性: 44.53395 Å^3
• 极化表面积: 64.74 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.41
• LOG S: -5.05
• 极化表面积: 64.74 Å^2
• 可自由旋转的化学键: 7